3-amino-N-(propan-2-yl)benzamide

• ChemBase ID: 23365
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(NC(C)C)c1cc(N)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)N)C
• InChI: InChI=1S/C10H14N2O/c1-7(2)12-10(13)8-4-3-5-9(11)6-8/h3-7H,11H2,1-2H3,(H,12,13)
• InChIKey: GYXJWWPQRQOJRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 3-amino-N-isopropylbenzamide
• Synonyms: 3-Amino-N-isopropylbenzamide

Database IDs

• CAS Number: 81882-62-4
• MDL Number: MFCD09045316
• PubChem SID: 160986672
• PubChem CID: 3019023

CALCULATED PROPERTIES

• Acid pKa: 15.244642
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.98927224
• LogD (pH = 7.4): 0.9919845
• Log P: 0.9920192
• Molar Refractivity: 53.9009 cm^3
• Polarizability: 19.822134 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.792

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%